ACCESSION: MSBNK-Eawag-EA273404
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2734
CH$NAME: Azoxystrobin (free acid)
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H15N3O5
CH$EXACT_MASS: 389.1012
CH$SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
CH$LINK: CAS
1185255-09-7
CH$LINK: PUBCHEM
CID:21584515
CH$LINK: INCHIKEY
IKCXDZCEWZARFL-VBKFSLOCSA-N
CH$LINK: CHEMSPIDER
28184900
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 390.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004l-0119000000-61fd2b41af84687486c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.065 C7H8N+ 1 106.0651 -1.37
107.049 C7H7O+ 1 107.0491 -0.95
120.0443 C7H6NO+ 1 120.0444 -0.5
129.0447 C8H5N2+ 1 129.0447 -0.11
130.0397 C7H4N3+ 1 130.04 -1.87
131.0491 C9H7O+ 1 131.0491 -0.31
132.0447 C8H6NO+ 1 132.0444 2.42
133.0521 C8H7NO+ 1 133.0522 -0.57
134.0601 C8H8NO+ 1 134.06 0.45
141.0447 C9H5N2+ 1 141.0447 0.18
143.036 C9H5NO+ 1 143.0366 -3.74
143.0605 C9H7N2+ 1 143.0604 1.09
145.0286 C9H5O2+ 1 145.0284 1.55
146.0604 C9H8NO+ 1 146.06 2.67
156.0444 C10H6NO+ 1 156.0444 -0.07
157.0282 C10H5O2+ 1 157.0284 -1.5
158.0345 C8H4N3O+ 1 158.0349 -2.71
160.0386 C9H6NO2+ 1 160.0393 -4.15
160.0753 C10H10NO+ 1 160.0757 -2.44
160.0876 C9H10N3+ 2 160.0869 4.04
161.071 C9H9N2O+ 1 161.0709 0.19
162.0551 C9H8NO2+ 1 162.055 0.71
169.0398 C10H5N2O+ 1 169.0396 0.71
171.0316 C10H5NO2+ 1 171.0315 0.41
171.0554 C10H7N2O+ 1 171.0553 0.65
172.0394 C10H6NO2+ 1 172.0393 0.55
173.0466 C10H7NO2+ 1 173.0471 -2.83
176.0711 C10H10NO2+ 1 176.0706 2.98
177.0549 C10H9O3+ 1 177.0546 1.58
182.0483 C11H6N2O+ 1 182.0475 4.81
182.071 C11H8N3+ 1 182.0713 -1.45
183.0554 C11H7N2O+ 1 183.0553 0.44
184.0398 C11H6NO2+ 1 184.0393 2.53
185.0239 C11H5O3+ 1 185.0233 3.02
186.0555 C11H8NO2+ 1 186.055 3.04
187.0504 C10H7N2O2+ 1 187.0502 0.83
198.0792 C12H10N2O+ 1 198.0788 2.25
199.0503 C11H7N2O2+ 1 199.0502 0.68
200.0348 C11H6NO3+ 1 200.0342 2.95
201.0422 C11H7NO3+ 1 201.042 0.97
201.066 C11H9N2O2+ 1 201.0659 0.58
202.0503 C11H8NO3+ 1 202.0499 2.28
203.0825 C11H11N2O2+ 1 203.0815 4.86
210.0427 C12H6N2O2+ 1 210.0424 1.39
210.0665 C12H8N3O+ 1 210.0662 1.29
211.0503 C12H7N2O2+ 1 211.0502 0.41
212.0338 C12H6NO3+ 1 212.0342 -1.98
216.0658 C12H10NO3+ 1 216.0655 1.07
231.0895 C13H13NO3+ 1 231.089 2.23
242.0323 C12H6N2O4+ 1 242.0322 0.3
258.0786 C17H10N2O+ 1 258.0788 -0.64
262.086 C17H12NO2+ 1 262.0863 -0.93
273.0658 C17H9N2O2+ 1 273.0659 -0.12
273.0899 C17H11N3O+ 2 273.0897 0.87
284.0787 C15H12N2O4+ 1 284.0792 -1.72
285.0876 C15H13N2O4+ 1 285.087 2.09
286.0979 C18H12N3O+ 2 286.0975 1.51
287.0822 C18H11N2O2+ 1 287.0815 2.46
288.0646 C18H10NO3+ 1 288.0655 -3.05
288.1121 C18H14N3O+ 1 288.1131 -3.78
289.0971 C18H13N2O2+ 1 289.0972 -0.36
300.0772 C18H10N3O2+ 2 300.0768 1.32
301.084 C18H11N3O2+ 1 301.0846 -2.09
303.0765 C18H11N2O3+ 1 303.0764 0.4
312.0762 C19H10N3O2+ 1 312.0768 -1.77
313.0613 C19H9N2O3+ 1 313.0608 1.6
314.092 C19H12N3O2+ 1 314.0924 -1.35
315.0988 C19H13N3O2+ 2 315.1002 -4.53
316.1083 C19H14N3O2+ 2 316.1081 0.75
317.093 C19H13N2O3+ 1 317.0921 2.81
328.0721 C19H10N3O3+ 2 328.0717 1.2
329.0796 C21H13O4+ 2 329.0808 -3.85
340.0721 C20H10N3O3+ 1 340.0717 1.33
344.1031 C20H14N3O3+ 1 344.103 0.5
372.0978 C21H14N3O4+ 1 372.0979 -0.09
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
106.065 62207.8 2
107.049 119407.7 4
120.0443 143347 5
129.0447 312771.4 12
130.0397 101479 4
131.0491 99828 3
132.0447 48539.8 1
133.0521 82918.2 3
134.0601 1537914.2 60
141.0447 159662.8 6
143.036 51371.8 2
143.0605 1013370.9 39
145.0286 584103.2 23
146.0604 49871.4 1
156.0444 300984.3 11
157.0282 59493 2
158.0345 39991.8 1
160.0386 135691.5 5
160.0753 48992.8 1
160.0876 64020.7 2
161.071 78737.5 3
162.0551 269017.7 10
169.0398 656633.2 25
171.0316 58539.5 2
171.0554 473269.4 18
172.0394 907486.2 35
173.0466 66057.6 2
176.0711 60718.2 2
177.0549 428689 16
182.0483 51285.1 2
182.071 269049.6 10
183.0554 1281460.3 50
184.0398 63254.5 2
185.0239 80715.7 3
186.0555 235043.6 9
187.0504 496845.1 19
198.0792 73597.1 2
199.0503 151359.7 5
200.0348 180172.4 7
201.0422 915111.4 36
201.066 1001753.8 39
202.0503 169605.9 6
203.0825 41975.1 1
210.0427 378349.1 14
210.0665 800232.1 31
211.0503 207550.4 8
212.0338 88740.2 3
216.0658 2465435.5 97
231.0895 58576.3 2
242.0323 436291.6 17
258.0786 63548.7 2
262.086 125562.2 4
273.0658 247831.6 9
273.0899 468701.8 18
284.0787 48781.7 1
285.0876 58126.8 2
286.0979 56090.4 2
287.0822 601458.4 23
288.0646 192264.6 7
288.1121 246972.9 9
289.0971 281889.4 11
300.0772 388695.7 15
301.084 2472612.7 97
303.0765 318422.3 12
312.0762 307840.3 12
313.0613 95428 3
314.092 346789.9 13
315.0988 505640.9 19
316.1083 1464134.1 57
317.093 228252.6 9
328.0721 1138138.4 44
329.0796 25321930.3 999
340.0721 158551.6 6
344.1031 17242506 680
372.0978 2573266.7 101
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